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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -94.0529678 | -94.4092578 | 0.3562900 | 0.0000000 | 94.4092578 | ||||||
cm-1 | 7701.2 | 8447.4 | -746.2 | ||||||||
eV | -2559.311 | 0.955 | -2558.357 | -2569.007 | 1.047 | -2567.959 | 9.695 | -0.093 | 9.603 | 0.000 | 2569.007 |